MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00611332

Type: Neutral
Formula: C₁₃H₁₅BrN₂O₂

SMILES:

Brc1ccccc1C(=O)N1CCC(CC1)C(=O)N

InChI:

InChI=1/C13H15BrN2O2/c14-11-4-2-1-3-10(11)13(18)16-7-5-9(6-8-16)12(15)17/h1-4,9H,5-8H2,(H2,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3342 kcal/mol

Physical Properties
Molecular Weight: 311.179 g/mol	logS: -3.10283	SlogP: 1.7866	Reactive groups: 0

Topological Properties
Globularity: 0.129387	Sterimol/B1: 2.67816	Sterimol/B2: 2.71978	Sterimol/B3: 5.16484
Sterimol/B4: 5.42828	Sterimol/L: 13.8422

Surface and Volume Properties
Accessible surface: 471.689	Positive charged surface: 267.576	Negative charged surface: 204.112	Volume: 253.375
Hydrophobic surface: 348.106	Hydrophilic surface: 123.583

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.